CID 131752648

Ent-1(10)-halimene-15,19-dioic acid

Structural Information

Molecular Formula
C20H32O4
SMILES
CC1CCC2C(=CCCC2(C)C(=O)O)C1(C)CCC(C)CC(=O)O
InChI
InChI=1S/C20H32O4/c1-13(12-17(21)22)9-11-19(3)14(2)7-8-16-15(19)6-5-10-20(16,4)18(23)24/h6,13-14,16H,5,7-12H2,1-4H3,(H,21,22)(H,23,24)
InChIKey
RGUIVLSKJWVPDX-UHFFFAOYSA-N
Compound name
5-(4-carboxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 181.9
[M+Na]+ 359.21929 185.3
[M-H]- 335.22279 182.0
[M+NH4]+ 354.26389 199.1
[M+K]+ 375.19323 182.6
[M+H-H2O]+ 319.22733 177.6
[M+HCOO]- 381.22827 191.7
[M+CH3COO]- 395.24392 210.4
[M+Na-2H]- 357.20474 179.9
[M]+ 336.22952 179.6
[M]- 336.23062 179.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.